Related papers: Solid-solid phase equilibria in the NaCl-KCl syste…
Co-based superalloys in the Co-Al-W system exhibit coherent L12 Co3(Al,W) \gamma' precipitates in an fcc Co \gamma matrix, analogous to Ni3Al in Ni-based systems. Unlike Ni3Al however, experimental observations of Co3(Al,W) suggest that it…
We report a numerical simulation of the rate of crystal nucleation of sodium chloride from its melt at moderate supercooling. In this regime nucleation is too slow to be studied with "brute-force" Molecular Dynamics simulations. The melting…
The possible occurrence of crystalline or inhomogeneous phases in the QCD phase diagram at large chemical potential has been under investigation for over thirty years. Such phases are present in models of QCD such as the Gross-Neveu model…
It is difficult to derive the solid--fluid transition from microscopic models. We introduce particle systems whose potentials do not decay with distance and calculate their partition function exactly using a method similar to that for…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
In this manuscript we study the liquid-solid coexistence of NaCl-type alkali halides, described by interaction potentials such as Tosi-Fumi (TF), Smith-Dang (SD) and Joung-Cheatham (JC), and compute their melting temperature (Tm) at 1 bar…
I review recent developments in determining the QCD phase diagram by means of lattice simulations. Since the invention of methods to side-step the sign problem a few years ago, a number of additional variants have been proposed, and…
Knowledge of the vapor-liquid equilibrium (VLE) properties of molten salts is important in the design of thermal energy storage systems for solar power and nuclear energy production applications. The high temperatures involved make their…
The three-flavor crystalline color-superconducting (CCS) phase of quantum chromodynamics (QCD) is a candidate phase for the ground state of cold matter at moderate densities above the density of the deconfinement phase transition. Apart…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…
We study the zero-temperature phase diagram of two-dimensional helium-4 using neural quantum states. Our variational description allows us to address liquid and solid phases using the same functional form as well as exploring possible…
We use a chiral SU(3) quark mean field model to study the properties of nuclear systems at finite temperature. The liquid-gas phase transition of symmetric and asymmetric nuclear matter is discussed. For two formulations of the model the…
The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation. Based on the dependence of the total…
The phase-field-crystal model for liquid crystals is solved numerically in two spatial dimensions. This model is formulated with three position-dependent order parameters, namely the reduced translational density, the local nematic order…
Series of metastable Me1-xZnxO solid solutions (Me = Ni2+, Co2+, Fe2+, Mn2+) with the rocksalt (rs) crystal structure have been synthesized from the binary oxides by quenching from 7.7 GPa and 1450-1650 K. Phase composition of the samples,…
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…
The aggregation of binary colloids of same size and balanced charges is studied by Brownian dynamics simulations for dilute suspensions. It is shown that, under appropriate conditions, the formation of colloidal crystals is dominated by…
We delineate equilibrium phase structure and topological charge distribution of dense two-colour QCD at low temperature by using a lattice simulation with two-flavour Wilson fermions that has a chemical potential $\mu$ and a diquark source…
We study the structural properties and phase stability of the K$_{x}$Ca$_{1-x}$N alloy using the regular-solution model based on the total energy of the mixing. The pseudopotential approach was used along with PBE functional of Perdew,…